CID 131821708

Dtxsid301344028

Structural Information

Molecular Formula
C51H78NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,37-40,49H,5-6,11-12,17-18,23-24,29-30,35-36,41-48H2,1-4H3,(H,55,56)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-
InChIKey
ZLEQEUYMEGTJJO-YQUFLDPUSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

863.5465 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.55378 302.8
[M+Na]+ 886.53572 312.1
[M-H]- 862.53922 301.0
[M+NH4]+ 881.58032 315.7
[M+K]+ 902.50966 313.7
[M+H-H2O]+ 846.54376 294.5
[M+HCOO]- 908.54470 307.6
[M+CH3COO]- 922.56035 305.9
[M+Na-2H]- 884.52117 283.7
[M]+ 863.54595 300.8
[M]- 863.54705 300.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.